# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:21:44 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N}-[2-(aminocarbamoyl)phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccccc1C(=O)NN
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LV7  LV7  ~{N}-[2-(aminocarbamoyl)phenyl]ethanamide  ligand  25  14  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LV7
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LV7  N1   N  NH1   0  -0.507  -18.2327  -6.8295  -2.1827
 LV7  C4   C  CR16  0  -0.255  -21.5490  -3.1929  -2.9943
 LV7  C5   C  CR16  0  -0.249  -21.6820  -4.3608  -2.2595
 LV7  C6   C  CR16  0  -0.283  -20.7183  -5.3504  -2.3765
 LV7  C7   C  CR6   0  -0.101  -19.6145  -5.1842  -3.2087
 LV7  C8   C  C     0   0.524  -18.6112  -6.2858  -3.3503
 LV7  C    C  CH3   0  -0.806  -17.7677  -1.5744  -4.0187
 LV7  O    O  O     0  -0.478  -16.6812  -2.7603  -5.7760
 LV7  C1   C  C     0   0.480  -17.5689  -2.7496  -4.9387
 LV7  C2   C  CR6   0   0.311  -19.4850  -4.0011  -3.9521
 LV7  C3   C  CR16  0  -0.267  -20.4679  -3.0218  -3.8447
 LV7  N2   N  NH2   0  -0.637  -17.3448  -7.8891  -2.1438
 LV7  O1   O  O     0  -0.478  -18.1968  -6.6418  -4.4439
 LV7  H1   H  HNH1  0   0.411  -18.5421  -6.4109  -1.3168
 LV7  H2   H  HCR6  0   0.269  -22.2995  -2.4168  -2.9272
 LV7  H3   H  HCR6  0   0.266  -22.5336  -4.5083  -1.6095
 LV7  H4   H  HCR6  0   0.272  -20.8354  -6.2720  -1.8202
 LV7  H5   H  HNH1  0   0.402  -18.1124  -4.6442  -5.3382
 LV7  H6   H  HCH3  0   0.277  -16.8069  -1.0849  -3.8739
 LV7  H7   H  HCH3  0   0.276  -18.4383  -0.8451  -4.4754
 LV7  H8   H  HCH3  0   0.264  -18.1798  -1.8447  -3.0492
 LV7  H9   H  HCR6  0   0.277  -20.4008  -2.1249  -4.4453
 LV7  H10  H  HNH2  0   0.374  -16.5130  -7.6029  -1.6433
 LV7  H11  H  HNH2  0   0.376  -17.7660  -8.6473  -1.6230
 LV7  N    N  NH1   0  -0.717  -18.3927  -3.8265  -4.8123

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LV7  O   C1   double    1.220  0.020  1.220
 LV7  C   C1   single    1.506  0.020  1.506
 LV7  C1  N    single    1.362  0.020  1.362
 LV7  N   C2   single    1.401  0.020  1.401
 LV7  C2  C3   aromatic  1.392  0.020  1.392
 LV7  C2  C7   aromatic  1.403  0.020  1.403
 LV7  C3  C4   aromatic  1.386  0.020  1.386
 LV7  O1  C8   double    1.222  0.020  1.222
 LV7  C8  C7   single    1.497  0.020  1.497
 LV7  C8  N1   single    1.343  0.020  1.343
 LV7  C7  C6   aromatic  1.392  0.020  1.392
 LV7  C4  C5   aromatic  1.386  0.020  1.386
 LV7  N1  N2   single    1.383  0.020  1.383
 LV7  C5  C6   aromatic  1.386  0.020  1.386
 LV7  N1  H1   single    0.860  0.020  1.020
 LV7  C4  H2   single    0.930  0.020  1.080
 LV7  C5  H3   single    0.930  0.020  1.080
 LV7  C6  H4   single    0.930  0.020  1.080
 LV7  N   H5   single    0.860  0.020  1.020
 LV7  C   H6   single    0.970  0.020  1.090
 LV7  C   H7   single    0.970  0.020  1.090
 LV7  C   H8   single    0.970  0.020  1.090
 LV7  C3  H9   single    0.930  0.020  1.080
 LV7  N2  H10  single    0.890  0.020  1.040
 LV7  N2  H11  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LV7  H1   N1  N2   119.34  3.000
 LV7  H1   N1  C8   119.43  3.000
 LV7  N2   N1  C8   121.05  3.000
 LV7  H2   C4  C3   119.38  3.000
 LV7  H2   C4  C5   120.34  3.000
 LV7  C3   C4  C5   120.27  3.000
 LV7  H3   C5  C6   120.06  3.000
 LV7  H3   C5  C4   120.60  3.000
 LV7  C6   C5  C4   119.34  3.000
 LV7  H4   C6  C7   119.63  3.000
 LV7  H4   C6  C5   119.28  3.000
 LV7  C7   C6  C5   121.09  3.000
 LV7  C2   C7  C8   120.57  3.000
 LV7  C8   C7  C6   120.01  3.000
 LV7  C2   C7  C6   119.37  3.000
 LV7  O1   C8  C7   121.75  3.000
 LV7  C7   C8  N1   113.88  3.000
 LV7  O1   C8  N1   124.37  3.000
 LV7  H8   C   H7   107.84  3.000
 LV7  H8   C   H6   109.13  3.000
 LV7  H7   C   H6   107.33  3.000
 LV7  H8   C   C1   113.62  3.000
 LV7  H7   C   C1   110.32  3.000
 LV7  H6   C   C1   108.42  3.000
 LV7  O    C1  C    121.47  3.000
 LV7  C    C1  N    118.73  3.000
 LV7  O    C1  N    119.79  3.000
 LV7  C3   C2  N    120.68  3.000
 LV7  C3   C2  C7   119.16  3.000
 LV7  N    C2  C7   120.14  3.000
 LV7  H9   C3  C2   119.80  3.000
 LV7  H9   C3  C4   119.44  3.000
 LV7  C2   C3  C4   120.75  3.000
 LV7  H11  N2  H10  107.43  3.000
 LV7  H11  N2  N1   108.75  3.000
 LV7  H10  N2  N1   108.96  3.000
 LV7  H5   N   C2   115.75  3.000
 LV7  H5   N   C1   115.04  3.000
 LV7  C2   N   C1   128.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LV7  CONST_01  C7   C2  C3  C4    0.00   0.0  0
 LV7  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 LV7  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 LV7  CONST_04  C2   C7  C6  C5    0.00   0.0  0
 LV7  CONST_05  C3   C2  C7  C6    0.00   0.0  0
 LV7  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 LV7  CONST_07  N    C2  C3  C4  180.00   0.0  0
 LV7  CONST_08  C8   C7  C6  C5  180.00   0.0  0
 LV7  CONST_09  N    C2  C7  C6  180.00   0.0  0
 LV7  CONST_10  C3   C2  C7  C8  180.00   0.0  0
 LV7  CONST_11  H4   C6  C5  C4  180.00   0.0  0
 LV7  CONST_12  H9   C3  C4  C5  180.00   0.0  0
 LV7  CONST_13  H2   C4  C5  C6  180.00   0.0  0
 LV7  CONST_14  H3   C5  C6  C7  180.00   0.0  0
 LV7  CONST_18  N2   N1  C8  C7  180.00   0.0  0
 LV7  CONST_19  C2   N   C1  C     0.00   0.0  0
 LV7  CONST_20  C2   N   C1  O   180.00   0.0  0
 LV7  CONST_21  H1   N1  C8  C7    0.00   0.0  0
 LV7  CONST_22  O1   C8  N1  N2    0.00   0.0  0
 LV7  Var_01    C2   C7  C8  N1  136.42  30.0  2
 LV7  Var_02    H10  N2  N1  C8  117.95  30.0  2
 LV7  Var_03    H6   C   C1  N   150.74  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LV7  plan-1  C4  0.020
 LV7  plan-1  C5  0.020
 LV7  plan-1  C6  0.020
 LV7  plan-1  C7  0.020
 LV7  plan-1  C8  0.020
 LV7  plan-1  C2  0.020
 LV7  plan-1  C3  0.020
 LV7  plan-1  H2  0.020
 LV7  plan-1  H3  0.020
 LV7  plan-1  H4  0.020
 LV7  plan-1  H9  0.020
 LV7  plan-1  N   0.020
 LV7  plan-2  N1  0.020
 LV7  plan-2  C7  0.020
 LV7  plan-2  C8  0.020
 LV7  plan-2  N2  0.020
 LV7  plan-2  O1  0.020
 LV7  plan-2  H1  0.020
 LV7  plan-3  C   0.020
 LV7  plan-3  O   0.020
 LV7  plan-3  C1  0.020
 LV7  plan-3  C2  0.020
 LV7  plan-3  H5  0.020
 LV7  plan-3  N   0.020

